methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid

C29H26N2O7S — CID 14254666

IUPACmethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid
SMILESCOC(=O)c1cccc2[nH]c(/C=C/c3ccc(OC)c(OC)c3)nc12.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C19H18N2O4.C10H8O3S/c1-23-15-9-7-12(11-16(15)24-2)8-10-17-20-14-6-4-5-13(18(14)21-17)19(22)25-3;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h4-11H,1-3H3,(H,20,21);1-7H,(H,11,12,13)/b10-8+;
InChIKeyYOARGJHIBXJIEK-VRTOBVRTSA-N
MW546.60 g/mol
LogP5.62
Rot. Bonds6

About methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid

methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid (PubChem CID 14254666) has the molecular formula C29H26N2O7S and a molecular weight of 546.60 g/mol. Its IUPAC name is methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid.

Molecular Properties

Compound Namemethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid
PubChem CID14254666
Molecular FormulaC29H26N2O7S
Molecular Weight546.60 g/mol
Exact Mass546.15
IUPAC Namemethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid
SMILESCOC(=O)c1cccc2[nH]c(/C=C/c3ccc(OC)c(OC)c3)nc12.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C19H18N2O4.C10H8O3S/c1-23-15-9-7-12(11-16(15)24-2)8-10-17-20-14-6-4-5-13(18(14)21-17)19(22)25-3;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h4-11H,1-3H3,(H,20,21);1-7H,(H,11,12,13)/b10-8+;
InChIKeyYOARGJHIBXJIEK-VRTOBVRTSA-N
XLogP5.62
TPSA127.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
CID 14254667
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid
CID 173403529
methyl 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
CID 14254615
methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
CID 14254648
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide
CID 21293673
2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid
CID 21293711
2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride
CID 70420050
2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid
CID 70419349
2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylate
CID 21293611
methyl 2-formyl-1H-benzimidazole-4-carboxylate
CID 18354851
methyl 2-[(E)-2-(4-butoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
CID 14254626
2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride
CID 21293633

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid?
The IUPAC name of methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid (CID 14254666) is methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid.
What is the SMILES notation for methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid?
The canonical SMILES for methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid is COC(=O)c1cccc2[nH]c(/C=C/c3ccc(OC)c(OC)c3)nc12.O=S(=O)(O)c1cccc2ccccc12.
What is the InChIKey of methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid?
The InChIKey is YOARGJHIBXJIEK-VRTOBVRTSA-N. The full InChI is InChI=1S/C19H18N2O4.C10H8O3S/c1-23-15-9-7-12(11-16(15)24-2)8-10-17-20-14-6-4-5-13(18(14)21-17)19(22)25-3;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h4-11H,1-3H3,(H,20,21);1-7H,(H,11,12,13)/b10-8+;.
What are the key properties of methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid?
methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid has a molecular weight of 546.60 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid is sourced from PubChem (CID 14254666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).